ethyl N-[2-oxo-4-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)chromen-7-yl]carbamate

C21H16N4O4S2 — CID 2092509

IUPACethyl N-[2-oxo-4-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)chromen-7-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(CSc3nnc4sc5ccccc5n34)cc(=O)oc2c1
InChIInChI=1S/C21H16N4O4S2/c1-2-28-21(27)22-13-7-8-14-12(9-18(26)29-16(14)10-13)11-30-19-23-24-20-25(19)15-5-3-4-6-17(15)31-20/h3-10H,2,11H2,1H3,(H,22,27)
InChIKeyGNNVBIMMJGKTRQ-UHFFFAOYSA-N
MW452.52 g/mol
LogP4.91
Rot. Bonds5

About ethyl N-[2-oxo-4-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)chromen-7-yl]carbamate

ethyl N-[2-oxo-4-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)chromen-7-yl]carbamate (PubChem CID 2092509) has the molecular formula C21H16N4O4S2 and a molecular weight of 452.52 g/mol. Its IUPAC name is ethyl N-[2-oxo-4-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)chromen-7-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-oxo-4-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)chromen-7-yl]carbamate
PubChem CID2092509
Molecular FormulaC21H16N4O4S2
Molecular Weight452.52 g/mol
Exact Mass452.06
IUPAC Nameethyl N-[2-oxo-4-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)chromen-7-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(CSc3nnc4sc5ccccc5n34)cc(=O)oc2c1
InChIInChI=1S/C21H16N4O4S2/c1-2-28-21(27)22-13-7-8-14-12(9-18(26)29-16(14)10-13)11-30-19-23-24-20-25(19)15-5-3-4-6-17(15)31-20/h3-10H,2,11H2,1H3,(H,22,27)
InChIKeyGNNVBIMMJGKTRQ-UHFFFAOYSA-N
XLogP4.91
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

7,8-dimethyl-4-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)chromen-2-one
CID 2612746
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CID 2394469
ethyl N-[4-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate
CID 2475918
ethyl N-[4-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate
CID 43037056
ethyl N-[4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate
CID 46693831
ethyl N-[4-[(4-ethoxyphenyl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate
CID 26990190
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-phenylsulfanylacetate
CID 40619628
ethyl N-[4-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate
CID 7808588
ethyl N-[4-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate
CID 43043767
ethyl N-[4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate
CID 2569885
ethyl N-[4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate
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N-[4-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-oxo-4-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)chromen-7-yl]carbamate?
The IUPAC name of ethyl N-[2-oxo-4-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)chromen-7-yl]carbamate (CID 2092509) is ethyl N-[2-oxo-4-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)chromen-7-yl]carbamate.
What is the SMILES notation for ethyl N-[2-oxo-4-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)chromen-7-yl]carbamate?
The canonical SMILES for ethyl N-[2-oxo-4-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)chromen-7-yl]carbamate is CCOC(=O)Nc1ccc2c(CSc3nnc4sc5ccccc5n34)cc(=O)oc2c1.
What is the InChIKey of ethyl N-[2-oxo-4-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)chromen-7-yl]carbamate?
The InChIKey is GNNVBIMMJGKTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O4S2/c1-2-28-21(27)22-13-7-8-14-12(9-18(26)29-16(14)10-13)11-30-19-23-24-20-25(19)15-5-3-4-6-17(15)31-20/h3-10H,2,11H2,1H3,(H,22,27).
What are the key properties of ethyl N-[2-oxo-4-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)chromen-7-yl]carbamate?
ethyl N-[2-oxo-4-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)chromen-7-yl]carbamate has a molecular weight of 452.52 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-oxo-4-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)chromen-7-yl]carbamate is sourced from PubChem (CID 2092509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).